Molecule

ID:16769

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃S
Molecular Mass
207.29532
Exact Mass
207.08301843
Charge
0
InChI
InChI=1S/C10H13N3S/c1-7-6-10(11)13(12-7)8(2)9-4-3-5-14-9/h3-6,8H,11H2,1-2H3
InChIKey
GKGBOYIMUQCWHY-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)N)C(c1cccs1)C
Isomeric Smiles
n1(C(c2cccs2)C)nc(cc1N)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8236508
LogD (pH = 7.4)
1.8464718
Log P
1.8467706
Molar Refractivity
69.4279
Polarizability
21.882622
Polar Surface Area
43.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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